铜在我国有色金属材料的消费中仅次于铝，然而铜-硫高效浮选分离仍然存在很多问题。石灰是铜-硫浮选分离工业中应用最广泛的黄铁矿抑制剂，但大量石灰会造成环境污染、金银等贵金属有效回收以及使用便利性等问题，这些问题在实践中亟待解决。本项目以黄铜矿和黄铁矿为研究对象，从理论研究出发，研究铜-硫浮选分离的本质原因。项目拟采用密度泛函理论模拟方法，运用多理论分析方法：晶体场理论、配位化学理论以及分子轨道理论，研究黄铜矿和黄铁矿的晶体内部和表面结构、精细电子结构、轨道分裂、金属-配体轨道作用，考察不同配位场中金属-配体间轨道相互作用、矿物表面-药剂分子间轨道作用，获得矿物晶体结构与电子结构与浮选行为之间的联系和差异，建立矿物表面-药剂分子作用模型，探清产生两种矿物浮选行为差异的原因及浮选分离的本质，为铜-硫清洁高效浮选分离提供理论依据，同时为浮选药剂分子设计开发和应用提供理论指导。

Copper is the second only to aluminum in the consumption of non-ferrous metal materials in China. However, copper-sulfur efficient flotation separation still has many problems. Lime is still the most widely used depressant for pyrite in the copper-sulfur flotation separation industry. However, a large amount of lime will cause problems such as environmental pollution, efficient recovery of precious metals such as gold and silver, and ease of use, and these problems are urgently needed to be solved in practice. This project takes chalcopyrite and pyrite as the research objects, based on the theoretical researches, to study the essential causes of copper-sulfur flotation separation and provide theoretical basis for efficient flotation separation of copper-sulfur. The internal and surface structures of chalcopyrite and pyrite, finely electronic structures, orbital splitting, and metal-ligand orbitals interactions will be investigated by using density functional theory simulation method and multiple theoretical analysis methods: crystal field theory, coordination chemistry theory and molecular orbital theory. Based on the research, the relationships and the differences in the crystal structures, the electronic structures, and the flotation behaviors between the two minerals will be obtained. The interaction models of mineral surface-agent will be established and finally the differences in flotation behavior between the two minerals and the natures of their flotation separation will be found out. This research will provide a theoretical basis for copper-sulfur cleaning and efficient flotation separation, and also provides theoretical guidance for the design, development and application of flotation reagent molecules.